(2E)-3-(1H-imidazol-4-yl)-1-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}prop-2-en-1-one

• ChemBase编号: 700070
• 分子式: C19H16F3N5O
• 平均质量: 387.3584496
• 单一同位素质量: 387.13069482
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)/C=C/c1nc[nH]c1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F)/C=C/c1c[nH]cn1
• InChI: InChI=1S/C19H16F3N5O/c20-19(21,22)13-3-1-12(2-4-13)18-15-10-27(8-7-16(15)25-26-18)17(28)6-5-14-9-23-11-24-14/h1-6,9,11H,7-8,10H2,(H,23,24)(H,25,26)/b6-5+
• InChIKey: ONKFCMSCPIVJQD-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(1H-imidazol-4-yl)-1-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}prop-2-en-1-one
• IUPAC传统名: (2E)-3-(1H-imidazol-4-yl)-1-{3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}prop-2-en-1-one
• 别名: 5-[(2E)-3-(1H-imidazol-4-yl)prop-2-enoyl]-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.504841
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9960816
• LogD (pH = 7.4): 2.5431855
• Log P: 2.5624564
• 摩尔折射率: 99.5186 cm^3
• 极化性: 36.85815 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.51
• LOG S: -4.17
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3